2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

C21H22F3N5O — CID 111341033

IUPAC2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H22F3N5O/c1-25-21(26-10-4-11-29-12-9-14-5-2-3-6-17(14)29)27-13-18(30)28-16-8-7-15(22)19(23)20(16)24/h2-3,5-9,12H,4,10-11,13H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyDDFARJWTIYXEPV-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.25
Rot. Bonds7

About 2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide

2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 111341033) has the molecular formula C21H22F3N5O and a molecular weight of 417.44 g/mol. Its IUPAC name is 2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID111341033
Molecular FormulaC21H22F3N5O
Molecular Weight417.44 g/mol
Exact Mass417.18
IUPAC Name2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
SMILESC/N=C(/NCCCn1ccc2ccccc21)NCC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C21H22F3N5O/c1-25-21(26-10-4-11-29-12-9-14-5-2-3-6-17(14)29)27-13-18(30)28-16-8-7-15(22)19(23)20(16)24/h2-3,5-9,12H,4,10-11,13H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyDDFARJWTIYXEPV-UHFFFAOYSA-N
XLogP3.25
TPSA70.45 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111134675
methyl 3-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]propanoate
CID 111341359
2-[[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111386506
2-[[N-[2-(2-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111361100
2-[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 111389809
2-[[N-(3-ethoxypropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide;hydroiodide
CID 111222006
N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111341750
ethyl 4-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111341048
1-(3-indol-1-ylpropyl)-3-(2-methoxyethyl)-2-methylguanidine
CID 110941078
1-[3-(dimethylamino)propyl]-3-(3-indol-1-ylpropyl)-2-methylguanidine
CID 111341203
tert-butyl N-[2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111341670
1-benzyl-3-(3-indol-1-ylpropyl)-2-methylguanidine;hydroiodide
CID 110953617

Frequently Asked Questions

What is the IUPAC name of 2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide (CID 111341033) is 2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is C/N=C(/NCCCn1ccc2ccccc21)NCC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is DDFARJWTIYXEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O/c1-25-21(26-10-4-11-29-12-9-14-5-2-3-6-17(14)29)27-13-18(30)28-16-8-7-15(22)19(23)20(16)24/h2-3,5-9,12H,4,10-11,13H2,1H3,(H,28,30)(H2,25,26,27).
What are the key properties of 2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide?
2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 417.44 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-(3-indol-1-ylpropyl)-N'-methylcarbamimidoyl]amino]-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 111341033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).